N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 663162
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: N1(C(=O)CC(C(=O)NCc2nc(no2)CSC)C1)Cc1ncccc1
• Canonical SMILES: CSCc1noc(n1)CNC(=O)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C16H19N5O3S/c1-25-10-13-19-14(24-20-13)7-18-16(23)11-6-15(22)21(8-11)9-12-4-2-3-5-17-12/h2-5,11H,6-10H2,1H3,(H,18,23)
• InChIKey: UXHZSZOTLIYQGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.268412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06444747
• LogD (pH = 7.4): -0.046892244
• Log P: -0.04665803
• 摩尔折射率: 93.5532 cm^3
• 极化性: 35.5424 Å^3
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.28
• LOG S: -0.75
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 7